3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide

C27H37N5O2 — CID 10895876

IUPAC3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide
SMILESC[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@@H](NC(=O)CCN=C(N)N)C[C@]1(c1cccc(O)c1)C2
InChIInChI=1S/C27H37N5O2/c1-19-18-32(13-11-20-6-3-2-4-7-20)23-15-22(31-25(34)10-12-30-26(28)29)16-27(19,17-23)21-8-5-9-24(33)14-21/h2-9,14,19,22-23,33H,10-13,15-18H2,1H3,(H,31,34)(H4,28,29,30)/t19-,22-,23+,27+/m1/s1
InChIKeyCANLYCCFEOWQDM-JYYLQKJRSA-N
MW463.63 g/mol
LogP2.53
Rot. Bonds8

About 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide

3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide (PubChem CID 10895876) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide
PubChem CID10895876
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide
SMILESC[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@@H](NC(=O)CCN=C(N)N)C[C@]1(c1cccc(O)c1)C2
InChIInChI=1S/C27H37N5O2/c1-19-18-32(13-11-20-6-3-2-4-7-20)23-15-22(31-25(34)10-12-30-26(28)29)16-27(19,17-23)21-8-5-9-24(33)14-21/h2-9,14,19,22-23,33H,10-13,15-18H2,1H3,(H,31,34)(H4,28,29,30)/t19-,22-,23+,27+/m1/s1
InChIKeyCANLYCCFEOWQDM-JYYLQKJRSA-N
XLogP2.53
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide
CID 11733858
N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 11679085
(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
CID 11732266
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide
CID 22441226
N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 67728923
3-methoxy-N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 25395480
N-[(9R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-9-yl]-3-piperidin-1-ylpropanamide
CID 59061959
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 11541920
N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67671188
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-hydroxyphenyl)propanamide
CID 155509977

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide (CID 10895876) is 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide is C[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@@H](NC(=O)CCN=C(N)N)C[C@]1(c1cccc(O)c1)C2.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide?
The InChIKey is CANLYCCFEOWQDM-JYYLQKJRSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-19-18-32(13-11-20-6-3-2-4-7-20)23-15-22(31-25(34)10-12-30-26(28)29)16-27(19,17-23)21-8-5-9-24(33)14-21/h2-9,14,19,22-23,33H,10-13,15-18H2,1H3,(H,31,34)(H4,28,29,30)/t19-,22-,23+,27+/m1/s1.
What are the key properties of 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide?
3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide has a molecular weight of 463.63 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide is sourced from PubChem (CID 10895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).