[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol

C49H37N3O2 — CID 156625978

IUPAC[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol
SMILESCc1ccc2c(c1)c1c3cc(N(c4ccccc4)c4ccccc4CO)ccc3cc3c4ccc(N(c5ccccc5)c5ccccc5CO)cc4n2c31
InChIInChI=1S/C49H37N3O2/c1-32-20-25-46-43(26-32)48-41-28-38(50(36-14-4-2-5-15-36)44-18-10-8-12-34(44)30-53)22-21-33(41)27-42-40-24-23-39(29-47(40)52(46)49(42)48)51(37-16-6-3-7-17-37)45-19-11-9-13-35(45)31-54/h2-29,53-54H,30-31H2,1H3
InChIKeyXGVZXXKRQJZOLI-UHFFFAOYSA-N
MW699.85 g/mol
LogP12.22
Rot. Bonds8

About [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol

[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol (PubChem CID 156625978) has the molecular formula C49H37N3O2 and a molecular weight of 699.85 g/mol. Its IUPAC name is [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol.

Molecular Properties

Compound Name[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol
PubChem CID156625978
Molecular FormulaC49H37N3O2
Molecular Weight699.85 g/mol
Exact Mass699.29
IUPAC Name[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol
SMILESCc1ccc2c(c1)c1c3cc(N(c4ccccc4)c4ccccc4CO)ccc3cc3c4ccc(N(c5ccccc5)c5ccccc5CO)cc4n2c31
InChIInChI=1S/C49H37N3O2/c1-32-20-25-46-43(26-32)48-41-28-38(50(36-14-4-2-5-15-36)44-18-10-8-12-34(44)30-53)22-21-33(41)27-42-40-24-23-39(29-47(40)52(46)49(42)48)51(37-16-6-3-7-17-37)45-19-11-9-13-35(45)31-54/h2-29,53-54H,30-31H2,1H3
InChIKeyXGVZXXKRQJZOLI-UHFFFAOYSA-N
XLogP12.22
TPSA51.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol with MolForge

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Related Compounds

5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
CID 139573400
5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
CID 139572988
N,N-diphenyl-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.023,28.031,39.033,38.015,40]tetraconta-1(39),2(19),3(16),4,6,8(40),9(14),10,12,17,21,23,25,27,29,31,33,35,37-nonadecaen-13-amine
CID 169057199
11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
CID 139573351
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.029,34.016,36]hexatriaconta-1(35),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27,29,31,33-heptadecaen-7-amine
CID 169055974
18,28-ditert-butyl-N,N-diphenyl-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(15),7,9,11,13,16(40),17,19,21,25(30),26,28,31,33,35,37-nonadecaen-26-amine
CID 169056733
9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
CID 169056423
18,28-ditert-butyl-N,N-diphenyl-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16,18,20(40),22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169056295
6-methyl-N-naphthalen-1-yl-N-phenylnaphthalen-2-amine
CID 58876066
N,N-diphenyl-7,24-diazadecacyclo[22.10.1.17,14.02,23.04,21.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2,4,6(19),8(13),9,11,14(36),15,17,20,22,25,27,29,31(35),32-heptadecaen-9-amine
CID 169056077
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21(26),22,24,27(35),28,30,32-heptadecaen-22-amine
CID 169057542
6-methyl-N,9-dinaphthalen-1-yl-N-phenylcarbazol-3-amine
CID 58827494

Frequently Asked Questions

What is the IUPAC name of [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol?
The IUPAC name of [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol (CID 156625978) is [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol.
What is the SMILES notation for [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol?
The canonical SMILES for [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol is Cc1ccc2c(c1)c1c3cc(N(c4ccccc4)c4ccccc4CO)ccc3cc3c4ccc(N(c5ccccc5)c5ccccc5CO)cc4n2c31.
What is the InChIKey of [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol?
The InChIKey is XGVZXXKRQJZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3O2/c1-32-20-25-46-43(26-32)48-41-28-38(50(36-14-4-2-5-15-36)44-18-10-8-12-34(44)30-53)22-21-33(41)27-42-40-24-23-39(29-47(40)52(46)49(42)48)51(37-16-6-3-7-17-37)45-19-11-9-13-35(45)31-54/h2-29,53-54H,30-31H2,1H3.
What are the key properties of [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol?
[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol has a molecular weight of 699.85 g/mol, XLogP of 12.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol is sourced from PubChem (CID 156625978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).