22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

C31H35N3O3 — CID 20687027

IUPAC22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1OC1c4[nH]c5ccc(CNCC6CC6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIInChI=1S/C31H35N3O3/c35-24-8-6-20-12-25-31(36)13-22-21-11-19(15-32-14-17-1-2-17)5-7-23(21)33-27(22)29-30(31,26(20)28(24)37-29)9-10-34(25)16-18-3-4-18/h5-8,11,17-18,25,29,32-33,35-36H,1-4,9-10,12-16H2
InChIKeyXACJOAXBWXDTKJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.07
Rot. Bonds6

About 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (PubChem CID 20687027) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

Compound Name22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
PubChem CID20687027
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1OC1c4[nH]c5ccc(CNCC6CC6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIInChI=1S/C31H35N3O3/c35-24-8-6-20-12-25-31(36)13-22-21-11-19(15-32-14-17-1-2-17)5-7-23(21)33-27(22)29-30(31,26(20)28(24)37-29)9-10-34(25)16-18-3-4-18/h5-8,11,17-18,25,29,32-33,35-36H,1-4,9-10,12-16H2
InChIKeyXACJOAXBWXDTKJ-UHFFFAOYSA-N
XLogP4.07
TPSA80.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol with MolForge

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Related Compounds

(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,2S)-22-(cyclopropylmethyl)-7-ethenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 59925428
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,2S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 126479998
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 23328402
N'-[(1S,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methanimidamide;dihydrochloride
CID 90479777
tert-butyl N-[N'-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10723272
phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate
CID 15971766
2-[(4-aminophenyl)methyl]-1-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 11157443

Frequently Asked Questions

What is the IUPAC name of 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The IUPAC name of 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (CID 20687027) is 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.
What is the SMILES notation for 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The canonical SMILES for 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is Oc1ccc2c3c1OC1c4[nH]c5ccc(CNCC6CC6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314.
What is the InChIKey of 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The InChIKey is XACJOAXBWXDTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c35-24-8-6-20-12-25-31(36)13-22-21-11-19(15-32-14-17-1-2-17)5-7-23(21)33-27(22)29-30(31,26(20)28(24)37-29)9-10-34(25)16-18-3-4-18/h5-8,11,17-18,25,29,32-33,35-36H,1-4,9-10,12-16H2.
What are the key properties of 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 497.64 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 20687027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).