2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate

C29H39N3O3 — CID 174343708

IUPAC2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate
SMILESCN(C)CCOC(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C29H39N3O3/c1-28-13-11-22(31-35-27(33)34-17-16-32(3)4)18-21(28)7-8-23-25-10-9-24(20-6-5-15-30-19-20)29(25,2)14-12-26(23)28/h5-6,9,15,18-19,23,25-26H,7-8,10-14,16-17H2,1-4H3/t23-,25+,26+,28+,29-/m1/s1
InChIKeyNLUTYUIEJAKNOU-KLFBQTBTSA-N
MW477.65 g/mol
LogP6.11
Rot. Bonds5

About 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate

2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate (PubChem CID 174343708) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate
PubChem CID174343708
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate
SMILESCN(C)CCOC(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C29H39N3O3/c1-28-13-11-22(31-35-27(33)34-17-16-32(3)4)18-21(28)7-8-23-25-10-9-24(20-6-5-15-30-19-20)29(25,2)14-12-26(23)28/h5-6,9,15,18-19,23,25-26H,7-8,10-14,16-17H2,1-4H3/t23-,25+,26+,28+,29-/m1/s1
InChIKeyNLUTYUIEJAKNOU-KLFBQTBTSA-N
XLogP6.11
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate with MolForge

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Related Compounds

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 174343653
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate
CID 174343651
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] acetate
CID 174344704
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
(3aS,3bS,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68790047
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethoxyethyl carbonate
CID 174790043
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-diamino-4-oxobutanoate
CID 76902935
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate?
The IUPAC name of 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate (CID 174343708) is 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate.
What is the SMILES notation for 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate?
The canonical SMILES for 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate is CN(C)CCOC(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate?
The InChIKey is NLUTYUIEJAKNOU-KLFBQTBTSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-28-13-11-22(31-35-27(33)34-17-16-32(3)4)18-21(28)7-8-23-25-10-9-24(20-6-5-15-30-19-20)29(25,2)14-12-26(23)28/h5-6,9,15,18-19,23,25-26H,7-8,10-14,16-17H2,1-4H3/t23-,25+,26+,28+,29-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate?
2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate has a molecular weight of 477.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate is sourced from PubChem (CID 174343708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).