(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one

C27H35N7O2 — CID 70804640

IUPAC(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
SMILESCC(C)Nc1cc2cc(c1)Nc1nccc(n1)-c1ccc(cc1)CN(C)CCNC(=O)[C@H](CO)NC2
InChIInChI=1S/C27H35N7O2/c1-18(2)31-22-12-20-13-23(14-22)32-27-29-9-8-24(33-27)21-6-4-19(5-7-21)16-34(3)11-10-28-26(36)25(17-35)30-15-20/h4-9,12-14,18,25,30-31,35H,10-11,15-17H2,1-3H3,(H,28,36)(H,29,32,33)/t25-/m0/s1
InChIKeyUOTMFEHBGDHIHK-VWLOTQADSA-N
MW489.62 g/mol
LogP2.72
Rot. Bonds3

About (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one

(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one (PubChem CID 70804640) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one.

Molecular Properties

Compound Name(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
PubChem CID70804640
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
SMILESCC(C)Nc1cc2cc(c1)Nc1nccc(n1)-c1ccc(cc1)CN(C)CCNC(=O)[C@H](CO)NC2
InChIInChI=1S/C27H35N7O2/c1-18(2)31-22-12-20-13-23(14-22)32-27-29-9-8-24(33-27)21-6-4-19(5-7-21)16-34(3)11-10-28-26(36)25(17-35)30-15-20/h4-9,12-14,18,25,30-31,35H,10-11,15-17H2,1-3H3,(H,28,36)(H,29,32,33)/t25-/m0/s1
InChIKeyUOTMFEHBGDHIHK-VWLOTQADSA-N
XLogP2.72
TPSA114.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one with MolForge

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Related Compounds

(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
CID 70804602
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
CID 70804546
15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one
CID 143861763
5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
CID 143861764
N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]hex-2-ynamide
CID 176723325
(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide
CID 176723311
5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
CID 58102769
10-chloro-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427986
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
CID 10043239
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-18-one
CID 118428100

Frequently Asked Questions

What is the IUPAC name of (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one?
The IUPAC name of (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one (CID 70804640) is (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one.
What is the SMILES notation for (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one?
The canonical SMILES for (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one is CC(C)Nc1cc2cc(c1)Nc1nccc(n1)-c1ccc(cc1)CN(C)CCNC(=O)[C@H](CO)NC2.
What is the InChIKey of (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one?
The InChIKey is UOTMFEHBGDHIHK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18(2)31-22-12-20-13-23(14-22)32-27-29-9-8-24(33-27)21-6-4-19(5-7-21)16-34(3)11-10-28-26(36)25(17-35)30-15-20/h4-9,12-14,18,25,30-31,35H,10-11,15-17H2,1-3H3,(H,28,36)(H,29,32,33)/t25-/m0/s1.
What are the key properties of (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one?
(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one has a molecular weight of 489.62 g/mol, XLogP of 2.72, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one is sourced from PubChem (CID 70804640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).