CID 162071995

C30H36BN2O7 — CID 162071995

IUPAC—
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1[B]C=O
InChIInChI=1S/C30H36BN2O7/c1-3-40-29-14-20(30(37)33-22-6-7-23(33)17-39-16-22)5-9-25(29)27(35)10-11-28(36)26-13-19-4-8-24(38-2)12-21(19)15-32(26)31-18-34/h4-5,8-9,12,14,18,22-23,26,28,36H,3,6-7,10-11,13,15-17H2,1-2H3/t22?,23?,26-,28+/m0/s1
InChIKeyLCFMGIYPVLUDNW-CGRSKVOLSA-N
MW547.44 g/mol
LogP2.66
Rot. Bonds11

About CID 162071995

CID 162071995 (PubChem CID 162071995) has the molecular formula C30H36BN2O7 and a molecular weight of 547.44 g/mol.

Molecular Properties

Compound NameCID 162071995
PubChem CID162071995
Molecular FormulaC30H36BN2O7
Molecular Weight547.44 g/mol
Exact Mass547.26
IUPAC Name—
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1[B]C=O
InChIInChI=1S/C30H36BN2O7/c1-3-40-29-14-20(30(37)33-22-6-7-23(33)17-39-16-22)5-9-25(29)27(35)10-11-28(36)26-13-19-4-8-24(38-2)12-21(19)15-32(26)31-18-34/h4-5,8-9,12,14,18,22-23,26,28,36H,3,6-7,10-11,13,15-17H2,1-2H3/t22?,23?,26-,28+/m0/s1
InChIKeyLCFMGIYPVLUDNW-CGRSKVOLSA-N
XLogP2.66
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 154584039
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118930015
(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 162215815
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
CID 167362625
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 163875448
(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one
CID 159255305

Frequently Asked Questions

What is the IUPAC name of CID 162071995?
The IUPAC name of CID 162071995 (CID 162071995) is not available.
What is the SMILES notation for CID 162071995?
The canonical SMILES for CID 162071995 is CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1[B]C=O.
What is the InChIKey of CID 162071995?
The InChIKey is LCFMGIYPVLUDNW-CGRSKVOLSA-N. The full InChI is InChI=1S/C30H36BN2O7/c1-3-40-29-14-20(30(37)33-22-6-7-23(33)17-39-16-22)5-9-25(29)27(35)10-11-28(36)26-13-19-4-8-24(38-2)12-21(19)15-32(26)31-18-34/h4-5,8-9,12,14,18,22-23,26,28,36H,3,6-7,10-11,13,15-17H2,1-2H3/t22?,23?,26-,28+/m0/s1.
What are the key properties of CID 162071995?
CID 162071995 has a molecular weight of 547.44 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162071995 is sourced from PubChem (CID 162071995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).