tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate

C28H35N3O3 — CID 100942164

IUPACtert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
SMILESCn1c2c(c3ccccc31)C[C@H]1[C@@H](CNC(=O)OC(C)(C)C)[C@H](O)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)29-16-21-23-14-20-19-12-8-9-13-22(19)30(4)26(20)24(15-25(21)32)31(23)17-18-10-6-5-7-11-18/h5-13,21,23-25,32H,14-17H2,1-4H3,(H,29,33)/t21-,23+,24+,25-/m1/s1
InChIKeyKTCPCJDKNXUKDC-DDKRZIBASA-N
MW461.61 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate

tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate (PubChem CID 100942164) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
PubChem CID100942164
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
SMILESCn1c2c(c3ccccc31)C[C@H]1[C@@H](CNC(=O)OC(C)(C)C)[C@H](O)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)29-16-21-23-14-20-19-12-8-9-13-22(19)30(4)26(20)24(15-25(21)32)31(23)17-18-10-6-5-7-11-18/h5-13,21,23-25,32H,14-17H2,1-4H3,(H,29,33)/t21-,23+,24+,25-/m1/s1
InChIKeyKTCPCJDKNXUKDC-DDKRZIBASA-N
XLogP4.55
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 11796190
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
CID 10737057
[(Z)-2-[(1S,12S,13S,14R)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-1-enoxy]-tert-butyl-dimethylsilane
CID 11813834
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate
CID 59824361
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-(1-benzyl-2,4,6-trimethylpiperidin-3-yl)carbamate
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(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
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(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate (CID 100942164) is tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate is Cn1c2c(c3ccccc31)C[C@H]1[C@@H](CNC(=O)OC(C)(C)C)[C@H](O)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate?
The InChIKey is KTCPCJDKNXUKDC-DDKRZIBASA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2,3)34-27(33)29-16-21-23-14-20-19-12-8-9-13-22(19)30(4)26(20)24(15-25(21)32)31(23)17-18-10-6-5-7-11-18/h5-13,21,23-25,32H,14-17H2,1-4H3,(H,29,33)/t21-,23+,24+,25-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate?
tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate has a molecular weight of 461.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate is sourced from PubChem (CID 100942164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).