CID 157274029

C14H22B44N4O2 — CID 157274029

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccncc2N)C1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H22N4O2.B44/c1-14(2,3)20-13(19)18-8-4-7-17(10-18)12-5-6-16-9-11(12)15;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h5-6,9H,4,7-8,10,15H2,1-3H3;
InChIKeyNGVQKFABJNXORR-UHFFFAOYSA-N
MW754.08 g/mol
LogP-14.69
Rot. Bonds21

About CID 157274029

CID 157274029 (PubChem CID 157274029) has the molecular formula C14H22B44N4O2 and a molecular weight of 754.08 g/mol.

Molecular Properties

Compound NameCID 157274029
PubChem CID157274029
Molecular FormulaC14H22B44N4O2
Molecular Weight754.08 g/mol
Exact Mass762.58
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccncc2N)C1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H22N4O2.B44/c1-14(2,3)20-13(19)18-8-4-7-17(10-18)12-5-6-16-9-11(12)15;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h5-6,9H,4,7-8,10,15H2,1-3H3;
InChIKeyNGVQKFABJNXORR-UHFFFAOYSA-N
XLogP-14.69
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.08
LogP ≤ 5-14.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 157274029 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
CID 158025291
4-(azetidin-1-yl)pyridin-3-amine
CID 115011771
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
1-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 43462396
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate
CID 87693406
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579

Frequently Asked Questions

What is the IUPAC name of CID 157274029?
The IUPAC name of CID 157274029 (CID 157274029) is not available.
What is the SMILES notation for CID 157274029?
The canonical SMILES for CID 157274029 is CC(C)(C)OC(=O)N1CCCN(c2ccncc2N)C1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157274029?
The InChIKey is NGVQKFABJNXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.B44/c1-14(2,3)20-13(19)18-8-4-7-17(10-18)12-5-6-16-9-11(12)15;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h5-6,9H,4,7-8,10,15H2,1-3H3;.
What are the key properties of CID 157274029?
CID 157274029 has a molecular weight of 754.08 g/mol, XLogP of -14.69, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157274029 is sourced from PubChem (CID 157274029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).