N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide

C22H27N7O3 — CID 67533461

IUPACN-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide
SMILESCNc1nc2[nH]c(-c3cccc([C@H](CCO)NC(=O)CCOC)n3)cc2c2c1ncn2C
InChIInChI=1S/C22H27N7O3/c1-23-22-19-20(29(2)12-24-19)13-11-17(27-21(13)28-22)15-6-4-5-14(25-15)16(7-9-30)26-18(31)8-10-32-3/h4-6,11-12,16,30H,7-10H2,1-3H3,(H,26,31)(H2,23,27,28)/t16-/m0/s1
InChIKeyGURPUMXFAWPDET-INIZCTEOSA-N
MW437.50 g/mol
LogP2.13
Rot. Bonds9

About N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide

N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide (PubChem CID 67533461) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide
PubChem CID67533461
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC NameN-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide
SMILESCNc1nc2[nH]c(-c3cccc([C@H](CCO)NC(=O)CCOC)n3)cc2c2c1ncn2C
InChIInChI=1S/C22H27N7O3/c1-23-22-19-20(29(2)12-24-19)13-11-17(27-21(13)28-22)15-6-4-5-14(25-15)16(7-9-30)26-18(31)8-10-32-3/h4-6,11-12,16,30H,7-10H2,1-3H3,(H,26,31)(H2,23,27,28)/t16-/m0/s1
InChIKeyGURPUMXFAWPDET-INIZCTEOSA-N
XLogP2.13
TPSA129.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide with MolForge

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Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
Bms-066
CID 24825710
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
Cyclohexanol, 3-(2-MethyliMidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)-, (1R,3R)-
CID 56929216
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
CID 135142442
US10981911, Example 47
CID 135142625
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955
2-[1-(2-Methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-piperidin-2-yl]-ethanol
CID 10667042
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 16678652
1-[4-[3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 24862841
3-methoxy-N-(3-(1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl)benzyl)propanamide
CID 44187183
2-hydroxy-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide
CID 45267192

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide?
The IUPAC name of N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide (CID 67533461) is N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide.
What is the SMILES notation for N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide?
The canonical SMILES for N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide is CNc1nc2[nH]c(-c3cccc([C@H](CCO)NC(=O)CCOC)n3)cc2c2c1ncn2C.
What is the InChIKey of N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide?
The InChIKey is GURPUMXFAWPDET-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-23-22-19-20(29(2)12-24-19)13-11-17(27-21(13)28-22)15-6-4-5-14(25-15)16(7-9-30)26-18(31)8-10-32-3/h4-6,11-12,16,30H,7-10H2,1-3H3,(H,26,31)(H2,23,27,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide?
N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide has a molecular weight of 437.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-hydroxy-1-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]propyl]-3-methoxypropanamide is sourced from PubChem (CID 67533461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).